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IN THIS ISSUE

ISSN 0959-9428 CODEN JMACEP 16(20) 1873–2012 (2006)

CoverSee Kafui Tay and FernandoBresme, pp. 1956–1962.Molecular dynamics computersimulation snapshot of thehydrogen bond structure ofinterfacial water around apassivated gold metalnanoparticle of 3 nm diameter.Image reproduced bypermission of Fernando Bresmefrom J. Mater. Chem., 2006, 16,1956.

Inside coverCover Text Two

EDITORIAL

1883

High performance computing in materials chemistry

This issue of Journal of Materials Chemistry focuses on recentdevelopments in the use of high performance computing forcontemporary modelling studies in materials chemistry.Richard Catlow and Scott M. Woodley, Guest Editors,introduce the issue and highlight the key aspects of the field.

FEATURE ARTICLES

1885

Terascale materials modelling on high performancesystem HPCx

M. Plummer,* J. Hein, M. F. Guest, K. J. D’Mellow,I. J. Bush, K. Refson, G. J. Pringle, L. Smith and A. Trew

The HPCx UoE Ltd national computing resource HPCxterascaling team works in collaboration with scientists andcode developers to optimize and develop materials chemistrycodes (for example, GAMESS-UK shown here) to achieveefficient exploitation of large-scale computational resourcesand thus facilitate new science.

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FEATURE ARTICLES

1894

Planar nucleic acid base super-structures

R. E. A. Kelly* and L. N. Kantorovich

We review a method relying on assembling super-structuresmade of DNA bases and stabilised by hydrogen bonding usingthe knowledge of how the individual molecules form dimers.

PAPERS

1906

Ab initio studies of aluminium fluoride surfaces

A. Wander, C. L. Bailey, S. Mukhopadhyay, B. G. Searleand N. M. Harrison

Aluminium fluorides have great potential as strong Lewis acidcatalysts in a number of industrial processes such as Cl/Fexchange reactions.

1911

DL_POLY_3: new dimensions in molecular dynamicssimulations via massive parallelism

Ilian T. Todorov,* William Smith, Kostya Trachenko andMartin T. Dove

Massive parallelism with excellent speed-up and highlyoptimised memory usage; cutting edge numerical algorithmsand methodologies; excellent portability—the ultimate generalpurpose MD simulation package for large scale simulations.

1919

QM/MM modelling of the TS-1 catalyst using HPCx

Judy To, Paul Sherwood, Alexey A. Sokol, Ian J. Bush,C. Richard A. Catlow, Huub J. J. van Dam,Samuel A. French and Martyn F. Guest

Mixed quantum/classical modelling studies reveal that activetitanium sites in TS-1 adopt a stable tripodal configuration,which can be formed from the hydrolysis and inversion oftetrahedral sites in Ti-silicalite.

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PAPERS

1927

Properties of small TiO2, ZrO2 and HfO2 nanoparticles

S. M. Woodley,* S. Hamad, J. A. Mejıas andC. R. A. Catlow

Ground state structures, based on DFT, and infrared spectraare predicted and compared for (MO2)n, where n = 1 to 8 andM is one of three isovalent cations.

1934

Polydispersity in oligomeric low dosage gas hydrateinhibitors

Robert W. Hawtin and P. Mark Rodger*

This paper presents the first molecular-level study of theinfluence of tacticity and conformation on the activity of lowdosage hydrate inhibitors. PDMAEMA is shown to promotenucleation, with linear conformations generating slowernucleation and growth than helical forms.

1943

The effect of cation coordination on the properties ofoxygen vacancies in FeSbO4

Ricardo Grau-Crespo,* Iberio de P. R. Moreira,Francesc Illas, Nora H. de Leeuw andC. Richard A. Catlow

We investigate the dependence of the oxygen vacancyproperties on the cation coordination of the removed oxygenatom in iron antimonate FeSbO4, an important catalyst for theselective oxidation of hydrocarbons.

1950

Structural and electronic properties of modified sodiumand soda-lime silicate glasses by Car–Parrinellomolecular dynamics

Antonio Tilocca* and Nora H. de Leeuw

Car–Parrinello molecular dynamics simulations elucidatedstructural and electronic properties of modified silicate glasses,relevant to the technological applications of these materials; inparticular, the local environment of Na and Ca ions has beendetermined with high accuracy.

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PAPERS

1956

Hydrogen bond structure and vibrational spectrum ofwater at a passivated metal nanoparticle

Kafui Tay and Fernando Bresme*

Molecular Dynamics computer simulations show that goldpassivated nanoparticles (y3 nm diameter) in water exhibitweak dewetting, similar to that observed in extendedhydrophobic surfaces. The nanoparticle–water interface ischaracterised by a reduction in the number of hydrogenbonds compared to bulk water and by the existence of OHdangling bonds.

1963

Parallel multi-band k?p code for electronic structure ofzinc blend semiconductor quantum dots

Stanko Tomic,* Andrew G. Sunderland and Ian J. Bush

A parallel implementation of the multi-band k?p code has beendeveloped for the electronic structure and optical propertiescalculation of conventional and dilute nitrogen zinc blendsemiconductor quantum dots.

1973

Li sites and phase stability in TiO2-anatase and Zr-dopedTiO2-anatase

Marina V. Koudriachova* and N. M. Harrison

Doping anatase TiO2 with zirconium decreases itsintercalation potential.

1978

Calculations on the adsorption of Au to MgO surfacesusing SIESTA

Rudy Coquet, Graham J. Hutchings, Stuart H. Taylor andDavid J. Willock*

Aun (n = 1, 2, and 10) on MgO is stabilised at defect sites.The adsorption of these species at point and extended defects iscompared.

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PAPERS

1989

Hydrogen adsorption and diffusion on Pt {111} and PtSn{111}

Joanne Fearon and Graeme W. Watson*

Addition of Sn to the Pt {111} surface results in substantialdifferences for the mobility of H on the surface. Nudged elasticband calculations show H follows a path that avoidsinteraction with the Sn atoms.

1997

Molecular dynamics simulations of the interactionbetween the surfaces of polar solids and aqueous solutions

Dino Spagnoli, David J. Cooke, Sebastien Kerisit andStephen C. Parker*

Atomistic simulation techniques allow the speciation of metalion complexes at mineral/electrolyte interfaces to be explored.

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* Indicates the author for correspondence: see article fordetails.

Electronic supplementary information (ESI) is availablevia the online article (see http://www.rsc.org/esi for generalinformation about ESI).

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AUTHOR INDEX

Bailey, C. L., 1906Bresme, Fernando, 1956Bush, Ian J., 1885, 1919, 1963Catlow, C. Richard A., 1919,

1927, 1943Cooke, David J., 1997Coquet, Rudy, 1978de Leeuw, Nora H., 1943, 1950D’Mellow, K. J., 1885Dove, Martin T., 1911Fearon, Joanne, 1989French, Samuel A., 1919Grau-Crespo, Ricardo, 1943

Guest, Martyn F., 1885, 1919Hamad, S., 1927Harrison, N. M., 1906, 1973Hawtin, Robert W., 1934Hein, J., 1885Hutchings, Graham J., 1978Illas, Francesc, 1943Kantorovich, L. N., 1894Kelly, R. E. A., 1894Kerisit, Sebastien, 1997Koudriachova, Marina V., 1973Mejıas, J. A., 1927Moreira, Iberio de P. R., 1943

Mukhopadhyay, S., 1906Parker, Stephen C., 1997Plummer, M., 1885Pringle, G. J., 1885Refson, K., 1885Rodger, P. Mark, 1934Searle, B. G., 1906Sherwood, Paul, 1919Smith, L., 1885Smith, William, 1911Sokol, Alexey A., 1919Spagnoli, Dino, 1997Sunderland, Andrew G., 1963

Tay, Kafui, 1956Taylor, Stuart H., 1978Tilocca, Antonio, 1950To, Judy, 1919Todorov, Ilian T., 1911Tomic, Stanko, 1963Trachenko, Kostya, 1911Trew, A., 1885van Dam, Huub J. J., 1919Wander, A., 1906Watson, Graeme W., 1989Willock, David J., 1978Woodley, S. M., 1927

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